2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid

C27H21N9O12S2 — CID 135587717

About 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid

2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 135587717) has the molecular formula C27H21N9O12S2 and a molecular weight of 727.65 g/mol. Its IUPAC name is 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 135587717
• Molecular Formula: C27H21N9O12S2
• Molecular Weight: 727.65 g/mol
• Exact Mass: 727.08
• IUPAC Name: 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: NOS(=O)(=O)c1cc(Nc2nc(O)nc(Nc3ccccc3C(=O)O)n2)c2c(O)c(/N=N/c3ccccc3C(=O)O)c(S(=O)(=O)ON)cc2c1
• InChI: InChI=1S/C27H21N9O12S2/c28-47-49(43,44)13-9-12-10-19(50(45,46)48-29)21(36-35-17-8-4-2-6-15(17)24(40)41)22(37)20(12)18(11-13)31-26-32-25(33-27(42)34-26)30-16-7-3-1-5-14(16)23(38)39/h1-11,37H,28-29H2,(H,38,39)(H,40,41)(H3,30,31,32,33,34,42)/b36-35+
• InChIKey: YZOMZFBCGOZVSH-ULDVOPSXSA-N
• XLogP: 2.89
• TPSA: 341.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid (CID 135587717) is 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid is NOS(=O)(=O)c1cc(Nc2nc(O)nc(Nc3ccccc3C(=O)O)n2)c2c(O)c(/N=N/c3ccccc3C(=O)O)c(S(=O)(=O)ON)cc2c1.

What is the InChIKey of 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is YZOMZFBCGOZVSH-ULDVOPSXSA-N. The full InChI is InChI=1S/C27H21N9O12S2/c28-47-49(43,44)13-9-12-10-19(50(45,46)48-29)21(36-35-17-8-4-2-6-15(17)24(40)41)22(37)20(12)18(11-13)31-26-32-25(33-27(42)34-26)30-16-7-3-1-5-14(16)23(38)39/h1-11,37H,28-29H2,(H,38,39)(H,40,41)(H3,30,31,32,33,34,42)/b36-35+.

What are the key properties of 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?

2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 727.65 g/mol, XLogP of 2.89, 12 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 135587717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).